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Extended ID JARVIS_QM9_STD_JCTC_RamakrishnanDralRuppLilienfeld__DS_nyxwfx2y43tj_0
Description The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at Units for r2 (electronic spatial extent) are a^2; for alpha (isotropic polarizability), a^3; for mu (dipole moment), D; for Cv (heat capacity), cal/mol K. Units for all other properties are eV. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors Raghunathan Ramakrishnan
Pavlo O. Dral
Matthias Rupp
O. Anatole von Lilienfeld
Elements C (35.26%)
H (51.22%)
N (5.62%)
O (7.77%)
F (0.13%)
Number of Data Objects 130,829
Number of Configurations 130,829
Number of Atoms 2,359,192
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_nyxwfx2y43tj_0
Files colabfitspec.json

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